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Molecule
3-Bromofuran
CAS: 22037-28-1 · C4H3BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 22037-28-1
- Molecular Formula
- C4H3BrO
- Molecular Mass
- 146.97 g/mol
Identifiers
CAS Registry Number
22037-28-1
SMILES
Brc1ccoc1
InChI Key
LXWLEQZDXOQZGW-UHFFFAOYSA-N
InChI
InChI=1S/C4H3BrO/c5-4-1-2-6-3-4/h1-3H
Names and Synonyms
- 3-Bromofuran Systematic Name
- 3-Bromofuran Synonym
- β-Bromofuran Synonym
- 3-Furyl bromide Synonym
- Furan, 3-bromo- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.97 g/mol | CAS Common Chemistry |
| 146.97099999999998 g/mol | RDKit | |
| 146.971 g/mol | RDKit | |
| Density | 1.66 g/cm³ | CAS Common Chemistry |
| 1.6606 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-Bromofuran | CAS Common Chemistry |
| Boiling Point | 103 °C | CAS Common Chemistry |
| Canonical SMILES | BrC1=COC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H3BrO/c5-4-1-2-6-3-4/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=LXWLEQZDXOQZGW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 131.5-132 °C | CAS Common Chemistry |
| Name | 3-Bromofuran | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 13.14 Ų | RDKit |
| LogP | 2.0420999999999996 | RDKit |
| 2.0421 | RDKit | |
| Molar Refractivity | 26.407999999999998 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 145.936726816 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 146.97 g/mol; density = 1.660 g/mL. Edit any field — others recompute live.
